Prediction of Global Warming Potential of Greenhouse Gases via Molecular Simulations
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초록
내용
Perfluorocarbons (PFCs), used in the semiconductor and display industries, have high global warming potential (GWP), which is a critical metric for assessing the heat-trapping capacity of greenhouse gases compared to carbon dioxide (CO2) based on atmospheric lifetime and radiative efficiency. Therefore, developing gases with lower GWP is necessary for environmental sustainability. However, experimentally measuring GWP is challenging, making simulations essential for effective screening. In this study, we identified bond dissociation energy and vertical ionization potential as key descriptors for predicting atmospheric lifetime and the GWP by conducting density functional theory calculations on alternative gas. Moreover, we constructed a model of quantitative structure-activity relationship using these descriptors to predict both GWP and atmospheric lifetime. Our findings provide valuable insights into identifying lower GWP gases, thereby supporting efforts to mitigate climate change.